N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H40BBrN4O6S2 — CID 163524858

IUPACN-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncccc1NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cccnc2Br)cc1
InChIInChI=1S/C14H14N2O2S.C12H11BrN2O2S.C8H15BO2/c1-3-13-14(5-4-10-15-13)16-19(17,18)12-8-6-11(2)7-9-12;1-9-4-6-10(7-5-9)18(16,17)15-11-3-2-8-14-12(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h3-10,16H,1H2,2H3;2-8,15H,1H3;6H,1H2,2-5H3
InChIKeyDNWKXZJSVNDLKQ-UHFFFAOYSA-N
MW755.57 g/mol
LogP7.59
Rot. Bonds8

About N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163524858) has the molecular formula C34H40BBrN4O6S2 and a molecular weight of 755.57 g/mol. Its IUPAC name is N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163524858
Molecular FormulaC34H40BBrN4O6S2
Molecular Weight755.57 g/mol
Exact Mass754.17
IUPAC NameN-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncccc1NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cccnc2Br)cc1
InChIInChI=1S/C14H14N2O2S.C12H11BrN2O2S.C8H15BO2/c1-3-13-14(5-4-10-15-13)16-19(17,18)12-8-6-11(2)7-9-12;1-9-4-6-10(7-5-9)18(16,17)15-11-3-2-8-14-12(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h3-10,16H,1H2,2H3;2-8,15H,1H3;6H,1H2,2-5H3
InChIKeyDNWKXZJSVNDLKQ-UHFFFAOYSA-N
XLogP7.59
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.57
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)benzenesulfonamide
CID 57749434
4-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;methane;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158891241
N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 159060289
5-bromo-2-methylpyridin-3-amine;1-(5-bromo-2-methyl-3-pyridinyl)-N,N-dimethylmethanesulfonamide;N,N-dimethyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide;N,N-dimethylsulfamoyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159390885
2-bromo-3-methylpyridine;4-(cyclohexylamino)-N-methyl-3-(3-methyl-2-pyridinyl)benzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 159667412
N-(5-bromo-2-chloro-3-pyridinyl)benzenesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 159784483
7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 159955362
3-(4-amino-2-pyridinyl)-4-(cyclohexylmethyl)-N-methylbenzenesulfonamide;2-bromopyridin-4-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 160488190
3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161225349
4-Bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161294716
2-bromo-3-fluoropyridine;4-(cyclohexylamino)-3-(3-fluoro-2-pyridinyl)-N-methylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161564203
4-Bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
CID 162095827

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163524858) is N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncccc1NS(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cccnc2Br)cc1.
What is the InChIKey of N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DNWKXZJSVNDLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S.C12H11BrN2O2S.C8H15BO2/c1-3-13-14(5-4-10-15-13)16-19(17,18)12-8-6-11(2)7-9-12;1-9-4-6-10(7-5-9)18(16,17)15-11-3-2-8-14-12(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h3-10,16H,1H2,2H3;2-8,15H,1H3;6H,1H2,2-5H3.
What are the key properties of N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 755.57 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163524858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).